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2-乙氧基-6-[1-(3-乙氧基-2-羟基苄基)-2,3-二氢-1H-苯并咪唑-2-基]苯酚乙腈单溶剂合物

2-Eth-oxy-6-[1-(3-eth-oxy-2-hy-droxy-benz-yl)-2,3-dihydro-1H-benzimidazol-2-yl]phenol acetonitrile monosolvate.

作者信息

Ha Kwang

机构信息

School of Applied Chemical Engineering, The Research Institute of Catalysis, Chonnam National University, Gwangju 500-757, Republic of Korea.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 May 1;68(Pt 5):o1398. doi: 10.1107/S1600536812015449. Epub 2012 Apr 18.

DOI:10.1107/S1600536812015449
PMID:22590286
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3344524/
Abstract

The title compound, C(24)H(24)N(2)O(4)·CH(3)CN, a disubstituted benzimidazole, crystallized as an acetonitrile monosolvate. The benzene ring of the 2-eth-oxy-6-methyl-phenol substiuent is approximately perpendicular to the nearly planar benzimidazole ring system [maximum deviation = 0.016 (1) Å], making a dihedral angle of 84.27 (8)°. The benzene ring of the 2-eth-oxy-phenol substituent is inclined to the benzimidazole mean plane by 29.68 (8)°. The dihedral angle between the benzene rings is 80.36 (9)°. In the mol-ecule, there are strong O-H⋯N and O-H⋯O hydrogen bonds. In the crystal, mol-ecules are connected by bifurcated O-H⋯(O,O) hydrogen bonds, forming chains propagating along [010].

摘要

标题化合物C(24)H(24)N(2)O(4)·CH(3)CN，一种二取代苯并咪唑，以乙腈单溶剂合物形式结晶。2-乙氧基-6-甲基苯酚取代基的苯环与近乎平面的苯并咪唑环系统大致垂直[最大偏差 = 0.016 (1) Å]，二面角为84.27 (8)°。2-乙氧基苯酚取代基的苯环相对于苯并咪唑平均平面倾斜29.68 (8)°。苯环之间的二面角为80.36 (9)°。在分子中，存在强的O-H⋯N和O-H⋯O氢键。在晶体中，分子通过分叉的O-H⋯(O,O)氢键相连，形成沿[010]方向延伸的链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f70/3344524/61536bfcb935/e-68-o1398-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f70/3344524/8745c3e06c32/e-68-o1398-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f70/3344524/61536bfcb935/e-68-o1398-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f70/3344524/8745c3e06c32/e-68-o1398-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f70/3344524/61536bfcb935/e-68-o1398-fig2.jpg

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